4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole

C8H13BrN2 — CID 66470862

IUPAC4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1C(C)CBr
InChIInChI=1S/C8H13BrN2/c1-6(4-9)8-5-11(3)10-7(8)2/h5-6H,4H2,1-3H3
InChIKeyOWNNQRPOLDWOIP-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.23
Rot. Bonds2

About 4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole

4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole (PubChem CID 66470862) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole
PubChem CID66470862
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1C(C)CBr
InChIInChI=1S/C8H13BrN2/c1-6(4-9)8-5-11(3)10-7(8)2/h5-6H,4H2,1-3H3
InChIKeyOWNNQRPOLDWOIP-UHFFFAOYSA-N
XLogP2.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole?
The IUPAC name of 4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole (CID 66470862) is 4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole is Cc1nn(C)cc1C(C)CBr.
What is the InChIKey of 4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole?
The InChIKey is OWNNQRPOLDWOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2/c1-6(4-9)8-5-11(3)10-7(8)2/h5-6H,4H2,1-3H3.
What are the key properties of 4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole?
4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole has a molecular weight of 217.11 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromopropan-2-yl)-1,3-dimethylpyrazole is sourced from PubChem (CID 66470862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).